ReN2
传统材料 TRAMP-ID: mp-1019080 · Space group: Pc (#7)
Basic Information
Formula
ReN2
MP-ID
mp-1019080
Elements
2
Sites
6
Density
10.4525
g/cm³
Volume
68.06
ų
Cell a
4.8128
Å
Cell b
2.9202
Å
Cell c
5.5986
Å
α Angle
59.89
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pc
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
mP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 26.10 | 3.4138 | 100.0 | (1,0,1) |
| 35.54 | 2.5261 | 21.1 | (0,1,0) |
| 35.98 | 2.4961 | 39.7 | (1,1,1) |
| 36.29 | 2.4752 | 18.9 | (0,1,2) |
| 37.13 | 2.4215 | 15.2 | (0,0,2) |
| 37.37 | 2.4064 | 14.8 | (2,0,0) |
| 52.10 | 1.7554 | 15.7 | (1,1,-1) |
| 52.52 | 1.7424 | 15.1 | (2,1,0) |
| 53.08 | 1.7254 | 15.2 | (2,1,2) |
| 53.22 | 1.7212 | 14.8 | (1,1,3) |
| 53.70 | 1.7069 | 16.2 | (2,0,2) |
| 60.49 | 1.5305 | 9.2 | (1,0,3) |
| 60.83 | 1.5229 | 9.0 | (3,0,1) |
| 63.76 | 1.4597 | 4.7 | (0,2,2) |
| 65.42 | 1.4267 | 4.2 | (0,1,-2) |
| 66.50 | 1.4060 | 8.3 | (3,1,1) |
| 66.87 | 1.3992 | 4.2 | (0,1,4) |
| 69.64 | 1.3501 | 6.4 | (1,2,1) |
| 70.58 | 1.3344 | 6.2 | (1,2,3) |
| 75.23 | 1.2630 | 2.4 | (0,2,0) |
| 76.30 | 1.2480 | 4.5 | (2,2,2) |
| 77.06 | 1.2376 | 2.2 | (0,2,4) |
| 77.83 | 1.2272 | 4.4 | (2,1,-2) |
| 78.25 | 1.2218 | 4.2 | (3,1,-1) |
Energy Properties
Formation Energy/atom
0.03486
eV/atom
Energy/atom
-23.52118
eV/atom
Energy above Hull
0.0744
eV/atom
Uncorrected Energy
-9.4803
eV/atom
Volume/atom
11.34
ų
c/a Ratio
1.1633
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
N · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.667
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.653
Family
Binary Alloy
Matrix Element
N · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1019080
Reference Citation
The crystal structure and related material properties of ReN2 were obtained from the Materials Project database (MP-ID: mp-1019080, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_ReN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81278400
_cell_length_b 2.92016600
_cell_length_c 5.59856674
_cell_angle_alpha 59.88790195
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ReN2
_chemical_formula_sum 'Re2 N4'
_cell_volume 68.06435369
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Re Re0 1 0.75175000 0.11242500 0.01616700 1.0
Re Re1 1 0.24825000 0.11242500 0.51616700 1.0
N N2 1 0.95983500 0.92887500 0.79133400 1.0
N N3 1 0.04016500 0.92887500 0.29133400 1.0
N N4 1 0.45368200 0.48870000 0.70350000 1.0
N N5 1 0.54631800 0.48870000 0.20350000 1.0
